MMsINC Database Search


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MMsINC code: MMs00249521

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S₃

SMILES:

s1cccc1C(NS(=O)(=O)c1ccc(S(=O)(=O)NCC(C)C)cc1)C

InChI:

InChI=1/C16H22N2O4S3/c1-12(2)11-17-24(19,20)14-6-8-15(9-7-14)25(21,22)18-13(3)16-5-4-10-23-16/h4-10,12-13,17-18H,11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.369587 kcal/mol

Physical Properties
Molecular Weight: 402.56 g/mol	logS: -3.69337	SlogP: 2.8174	Reactive groups: 0

Topological Properties
Globularity: 0.0640389	Sterimol/B1: 2.22204	Sterimol/B2: 4.01422	Sterimol/B3: 5.26699
Sterimol/B4: 6.47148	Sterimol/L: 19.7101

Surface and Volume Properties
Accessible surface: 637.114	Positive charged surface: 319.01	Negative charged surface: 318.104	Volume: 350.375
Hydrophobic surface: 425.368	Hydrophilic surface: 211.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.